smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[NH+](CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000003935022 552423054 /nfs/dbraw/zinc/42/30/54/552423054.db2.gz XUWLAGNFLUARAN-CHQNGUEUSA-N 0 2 691.870 3.110 40 30 in-vivo KGEBLN C[NH+]=C(Nc1ccc(I)cc1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000008396564 552995561 /nfs/dbraw/zinc/99/55/61/552995561.db2.gz QIQDVPGYTYFSJR-HNNXBMFYSA-N 0 2 509.325 3.262 40 30 KGEBLN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N[NH+]=Cc3ccc(OC)cc3)[n-]2)cc1 ZINC000009695126 553300374 /nfs/dbraw/zinc/30/03/74/553300374.db2.gz HMEFSPBKTOLKGS-OEAKJJBVSA-N 0 2 517.637 3.021 40 30 KGEBLN C#CCOc1c(Cl)cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1OC ZINC000012532086 553386538 /nfs/dbraw/zinc/38/65/38/553386538.db2.gz JPQVZQRSTKCGML-KTCKORJGSA-N 0 2 500.964 3.320 40 30 KGEBLN C#CCOc1c(Cl)cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(OC)cc3)S2)cc1OC ZINC000012532086 553386534 /nfs/dbraw/zinc/38/65/34/553386534.db2.gz JPQVZQRSTKCGML-KTCKORJGSA-N 0 2 500.964 3.320 40 30 KGEBLN C#CCOc1c(Cl)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1OC ZINC000012532087 553386585 /nfs/dbraw/zinc/38/65/85/553386585.db2.gz JPQVZQRSTKCGML-HUHXJTTESA-N 0 2 500.964 3.320 40 30 KGEBLN C#CCOc1c(Cl)cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(OC)cc3)S2)cc1OC ZINC000012532087 553386582 /nfs/dbraw/zinc/38/65/82/553386582.db2.gz JPQVZQRSTKCGML-HUHXJTTESA-N 0 2 500.964 3.320 40 30 KGEBLN O=C(C[C@@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000012580179 553399081 /nfs/dbraw/zinc/39/90/81/553399081.db2.gz VVUNXDUMBCGGSY-PMFOQZQYSA-N 0 2 511.507 3.261 40 30 KGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000012580179 553399078 /nfs/dbraw/zinc/39/90/78/553399078.db2.gz VVUNXDUMBCGGSY-PMFOQZQYSA-N 0 2 511.507 3.261 40 30 KGEBLN O=C(C[C@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000012580186 553399071 /nfs/dbraw/zinc/39/90/71/553399071.db2.gz VVUNXDUMBCGGSY-DQISHPHMSA-N 0 2 511.507 3.261 40 30 KGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000012580186 553399070 /nfs/dbraw/zinc/39/90/70/553399070.db2.gz VVUNXDUMBCGGSY-DQISHPHMSA-N 0 2 511.507 3.261 40 30 KGEBLN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2cc3c(cc2[N+](=O)[O-])OCO3)c([N+](=O)[O-])c1 ZINC000012648934 553409373 /nfs/dbraw/zinc/40/93/73/553409373.db2.gz ARJGWJKMSSGNCW-SSDVNMTOSA-N 0 2 515.460 3.487 40 30 KGEBLN COc1ccccc1NS(=O)(=O)c1ccc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c([N+](=O)[O-])c1 ZINC000012648934 553409372 /nfs/dbraw/zinc/40/93/72/553409372.db2.gz ARJGWJKMSSGNCW-SSDVNMTOSA-N 0 2 515.460 3.487 40 30 KGEBLN COc1ccc([N+](=O)[O-])cc1NC(=O)CC1S/C(=N\c2ccccc2C)N(CCN2CCOCC2)C1=O ZINC000012661131 553412157 /nfs/dbraw/zinc/41/21/57/553412157.db2.gz FLERNQRCOAGNTQ-YMVPSHTBSA-N 0 2 527.603 3.204 40 30 KGEBLN COc1ccc([N+](=O)[O-])cc1NC(=O)CC1S/C(=N\c2ccccc2C)N(CCN2CCOCC2)C1=O ZINC000012661133 553412100 /nfs/dbraw/zinc/41/21/00/553412100.db2.gz FLERNQRCOAGNTQ-MCMRFMRISA-N 0 2 527.603 3.204 40 30 KGEBLN C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC ZINC000014132881 553501629 /nfs/dbraw/zinc/50/16/29/553501629.db2.gz YIBGDVMTEBTNAP-XNTDXEJSSA-N 0 2 516.291 3.287 40 30 KGEBLN CNc1ccc(C=[NH+]Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000014359812 553513602 /nfs/dbraw/zinc/51/36/02/553513602.db2.gz KDIDAHVXIKXJSK-FSJBWODESA-N 0 2 514.476 3.490 40 30 KGEBLN O=[N+]([O-])c1ccc(O)c(C=NN=c2nc(Nc3cccc(Br)c3)[nH]c(N3CCOCC3)n2)c1 ZINC000014921335 553521544 /nfs/dbraw/zinc/52/15/44/553521544.db2.gz IVPGMXMFNWTOEX-UUYOSTAYSA-N 0 2 515.328 3.274 40 30 KGEBLN C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000016292723 553559205 /nfs/dbraw/zinc/55/92/05/553559205.db2.gz KRFQIDBUXLRMDR-YBEGLDIGSA-N 0 2 516.291 3.287 40 30 KGEBLN O=C(C[C@@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000016807514 553583465 /nfs/dbraw/zinc/58/34/65/553583465.db2.gz VVUNXDUMBCGGSY-LRNUDVLQSA-N 0 2 511.507 3.261 40 30 KGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000016807514 553583463 /nfs/dbraw/zinc/58/34/63/553583463.db2.gz VVUNXDUMBCGGSY-LRNUDVLQSA-N 0 2 511.507 3.261 40 30 KGEBLN O=C(C[C@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000016807516 553583511 /nfs/dbraw/zinc/58/35/11/553583511.db2.gz VVUNXDUMBCGGSY-QXPQEDMOSA-N 0 2 511.507 3.261 40 30 KGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1cccc(C(F)(F)F)c1 ZINC000016807516 553583509 /nfs/dbraw/zinc/58/35/09/553583509.db2.gz VVUNXDUMBCGGSY-QXPQEDMOSA-N 0 2 511.507 3.261 40 30 KGEBLN C[NH+]=C(Nc1ccc(I)cc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000019827537 553622578 /nfs/dbraw/zinc/62/25/78/553622578.db2.gz QIQDVPGYTYFSJR-OAHLLOKOSA-N 0 2 509.325 3.262 40 30 KGEBLN CC(C)(C)NC(=O)CSc1nnc(NN=Cc2cc(Br)c(O)c(Br)c2)[nH]1 ZINC000020467941 553657108 /nfs/dbraw/zinc/65/71/08/553657108.db2.gz LGKDGVYYXFMXFJ-NGYBGAFCSA-N 0 2 506.224 3.488 40 30 KGEBLN COc1ccc(CCNC(=O)CC2S/C(=N\N=C\c3cccc(Br)c3)NC2=O)cc1OC ZINC000021548929 553712529 /nfs/dbraw/zinc/71/25/29/553712529.db2.gz PSQXJLJUWISQFR-KTCKORJGSA-N 0 2 519.421 3.137 40 30 KGEBLN COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\N=C\c3cccc(Br)c3)NC2=O)cc1OC ZINC000021548929 553712528 /nfs/dbraw/zinc/71/25/28/553712528.db2.gz PSQXJLJUWISQFR-KTCKORJGSA-N 0 2 519.421 3.137 40 30 KGEBLN COc1ccc(CCNC(=O)CC2S/C(=N\N=C\c3cccc(Br)c3)NC2=O)cc1OC ZINC000021548930 553712506 /nfs/dbraw/zinc/71/25/06/553712506.db2.gz PSQXJLJUWISQFR-HUHXJTTESA-N 0 2 519.421 3.137 40 30 KGEBLN COc1ccc(CCNC(=O)C[C@H]2S/C(=N\N=C\c3cccc(Br)c3)NC2=O)cc1OC ZINC000021548930 553712502 /nfs/dbraw/zinc/71/25/02/553712502.db2.gz PSQXJLJUWISQFR-HUHXJTTESA-N 0 2 519.421 3.137 40 30 KGEBLN O=C(CC1S/C(=N\c2ccccc2F)N(CCN2CCOCC2)C1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000025392082 553807646 /nfs/dbraw/zinc/80/76/46/553807646.db2.gz GLVTVGSFLBWRKC-UOODYVSWSA-N 0 2 501.540 3.026 40 30 KGEBLN O=C(CC1S/C(=N\c2ccccc2F)N(CCN2CCOCC2)C1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000025392090 553807648 /nfs/dbraw/zinc/80/76/48/553807648.db2.gz GLVTVGSFLBWRKC-HZYJKNPPSA-N 0 2 501.540 3.026 40 30 KGEBLN O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCOCC3)n2)c1O ZINC000059417919 554393756 /nfs/dbraw/zinc/39/37/56/554393756.db2.gz XDCWPCDLNGEYEU-OVVQPSECSA-N 0 2 518.578 3.349 40 30 KGEBLN Nc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000066136587 554529119 /nfs/dbraw/zinc/52/91/19/554529119.db2.gz DGNZOLSSXQZRDY-DICXZTSXSA-N 0 2 539.792 3.325 40 30 KGEBLN C=CC[NH+](CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCCS[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000072190199 553645893 /nfs/dbraw/zinc/64/58/93/553645893.db2.gz CZRZYRKTYLLLRL-DTXPUJKBSA-N 0 2 638.831 3.170 40 30 investigational KGEBLN O=C(C[C@@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1 ZINC000097981090 553991864 /nfs/dbraw/zinc/99/18/64/553991864.db2.gz ZOLLKUXRPAAZGC-WUXPNXBRSA-N 0 2 522.406 3.005 40 30 KGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1 ZINC000097981090 553991859 /nfs/dbraw/zinc/99/18/59/553991859.db2.gz ZOLLKUXRPAAZGC-WUXPNXBRSA-N 0 2 522.406 3.005 40 30 KGEBLN O=C(C[C@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1 ZINC000097981091 553992055 /nfs/dbraw/zinc/99/20/55/553992055.db2.gz ZOLLKUXRPAAZGC-QSUUMFCUSA-N 0 2 522.406 3.005 40 30 KGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1 ZINC000097981091 553992053 /nfs/dbraw/zinc/99/20/53/553992053.db2.gz ZOLLKUXRPAAZGC-QSUUMFCUSA-N 0 2 522.406 3.005 40 30 KGEBLN Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@@H]1CCCO1 ZINC000097982119 553999965 /nfs/dbraw/zinc/99/99/65/553999965.db2.gz ZDETUPQXGBVAGN-VYYJWCJCSA-N 0 2 530.672 3.385 40 30 KGEBLN Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/SC(CC(=O)Nc2ccccc2)C(=O)N1C[C@@H]1CCCO1 ZINC000097982119 553999962 /nfs/dbraw/zinc/99/99/62/553999962.db2.gz ZDETUPQXGBVAGN-VYYJWCJCSA-N 0 2 530.672 3.385 40 30 KGEBLN Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@@H]1CCCO1 ZINC000097982120 554000024 /nfs/dbraw/zinc/00/00/24/554000024.db2.gz ZDETUPQXGBVAGN-HWWYJUKOSA-N 0 2 530.672 3.385 40 30 KGEBLN Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/SC(CC(=O)Nc2ccccc2)C(=O)N1C[C@@H]1CCCO1 ZINC000097982120 554000020 /nfs/dbraw/zinc/00/00/20/554000020.db2.gz ZDETUPQXGBVAGN-HWWYJUKOSA-N 0 2 530.672 3.385 40 30 KGEBLN Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@H]1CCCO1 ZINC000097982121 554000003 /nfs/dbraw/zinc/00/00/03/554000003.db2.gz ZDETUPQXGBVAGN-APDSLMSJSA-N 0 2 530.672 3.385 40 30 KGEBLN Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/SC(CC(=O)Nc2ccccc2)C(=O)N1C[C@H]1CCCO1 ZINC000097982121 554000000 /nfs/dbraw/zinc/00/00/00/554000000.db2.gz ZDETUPQXGBVAGN-APDSLMSJSA-N 0 2 530.672 3.385 40 30 KGEBLN Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@H]1CCCO1 ZINC000097982122 554000011 /nfs/dbraw/zinc/00/00/11/554000011.db2.gz ZDETUPQXGBVAGN-DUWBMHLUSA-N 0 2 530.672 3.385 40 30 KGEBLN Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1/SC(CC(=O)Nc2ccccc2)C(=O)N1C[C@H]1CCCO1 ZINC000097982122 554000008 /nfs/dbraw/zinc/00/00/08/554000008.db2.gz ZDETUPQXGBVAGN-DUWBMHLUSA-N 0 2 530.672 3.385 40 30 KGEBLN O=C(C[C@@H]1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 ZINC000097982139 554000017 /nfs/dbraw/zinc/00/00/17/554000017.db2.gz KHGYUHMXFVKVSD-IMTFRNHLSA-N 0 2 597.694 3.445 40 30 KGEBLN O=C(CC1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 ZINC000097982139 554000014 /nfs/dbraw/zinc/00/00/14/554000014.db2.gz KHGYUHMXFVKVSD-IMTFRNHLSA-N 0 2 597.694 3.445 40 30 KGEBLN O=C(C[C@H]1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 ZINC000097982140 554000058 /nfs/dbraw/zinc/00/00/58/554000058.db2.gz KHGYUHMXFVKVSD-POLAUDGCSA-N 0 2 597.694 3.445 40 30 KGEBLN O=C(CC1S/C(=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 ZINC000097982140 554000056 /nfs/dbraw/zinc/00/00/56/554000056.db2.gz KHGYUHMXFVKVSD-POLAUDGCSA-N 0 2 597.694 3.445 40 30 KGEBLN C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000100251964 554262932 /nfs/dbraw/zinc/26/29/32/554262932.db2.gz NBVIZVBLHSNYMO-VGOFMYFVSA-N 0 2 548.289 3.260 40 30 KGEBLN C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)nnc1-c1sc(N)nc1C ZINC000100976028 554546931 /nfs/dbraw/zinc/54/69/31/554546931.db2.gz PEZVGPOIGGHQGJ-UHFFFAOYSA-N 0 2 546.660 3.306 40 30 KGEBLN C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1ccccn1 ZINC000100976373 554547001 /nfs/dbraw/zinc/54/70/01/554547001.db2.gz PRTDERYZSNGFRG-UHFFFAOYSA-N 0 2 536.643 3.465 40 30 KGEBLN O=C(C[C@@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1 ZINC000101025489 554563632 /nfs/dbraw/zinc/56/36/32/554563632.db2.gz ZOLLKUXRPAAZGC-FEWXFKJYSA-N 0 2 522.406 3.005 40 30 KGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1 ZINC000101025489 554563628 /nfs/dbraw/zinc/56/36/28/554563628.db2.gz ZOLLKUXRPAAZGC-FEWXFKJYSA-N 0 2 522.406 3.005 40 30 KGEBLN O=C(C[C@H]1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1 ZINC000101025491 554563627 /nfs/dbraw/zinc/56/36/27/554563627.db2.gz ZOLLKUXRPAAZGC-MRJUWWRZSA-N 0 2 522.406 3.005 40 30 KGEBLN O=C(CC1SC(=NNC2=NC(=O)CS2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1 ZINC000101025491 554563623 /nfs/dbraw/zinc/56/36/23/554563623.db2.gz ZOLLKUXRPAAZGC-MRJUWWRZSA-N 0 2 522.406 3.005 40 30 KGEBLN COc1cc(C(c2c(C)[nH]n(CCC#N)c2=O)c2c(C)[nH]n(CCC#N)c2=O)cc(Br)c1O ZINC000101620301 554808807 /nfs/dbraw/zinc/80/88/07/554808807.db2.gz UMPDIQRYMZBYMH-LJQANCHMSA-N 0 2 515.368 3.180 40 30 KGEBLN COc1cc(C(c2c(C)[nH]n(CCC#N)c2=O)c2c(C)[nH]n(CCC#N)c2=O)cc(Br)c1O ZINC000101620304 554808763 /nfs/dbraw/zinc/80/87/63/554808763.db2.gz UMPDIQRYMZBYMH-IBGZPJMESA-N 0 2 515.368 3.180 40 30 KGEBLN Cc1ccc(C)c(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)C(=Nc3cccc4c(=O)[nH][nH]c(=O)c34)C2=O)c1 ZINC000102945777 555171903 /nfs/dbraw/zinc/17/19/03/555171903.db2.gz YCNXHSFIIYQBPS-FBNZYERFSA-N 0 2 537.557 3.442 40 30 KGEBLN Cc1ccc(C)c(N2C(=O)C(=O)[C@H](c3nc4ccccc4s3)C(=Nc3cccc4c(=O)[nH][nH]c(=O)c34)C2=O)c1 ZINC000102945778 555171866 /nfs/dbraw/zinc/17/18/66/555171866.db2.gz YCNXHSFIIYQBPS-ZKNOMKLHSA-N 0 2 537.557 3.442 40 30 KGEBLN COc1ccc([N+](=O)[O-])cc1NC(=O)CC1S/C(=N/c2ccccc2C)N(CCN2CCOCC2)C1=O ZINC000102961005 555176438 /nfs/dbraw/zinc/17/64/38/555176438.db2.gz FLERNQRCOAGNTQ-GOTSBPSXSA-N 0 2 527.603 3.204 40 30 KGEBLN COc1ccc([N+](=O)[O-])cc1NC(=O)CC1S/C(=N/c2ccccc2C)N(CCN2CCOCC2)C1=O ZINC000102961008 555176366 /nfs/dbraw/zinc/17/63/66/555176366.db2.gz FLERNQRCOAGNTQ-SIHNDCSESA-N 0 2 527.603 3.204 40 30 KGEBLN Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@@H]1CCCO1 ZINC000102961238 555176631 /nfs/dbraw/zinc/17/66/31/555176631.db2.gz ZDETUPQXGBVAGN-ZFDVFKFESA-N 0 2 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